3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)propanamide

C24H25N5O3 — CID 16602922

IUPAC3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)Nc2nc3ccccc3nc2N2CCCC2)C1=O
InChIInChI=1S/C24H25N5O3/c1-16-24(31)29(19-10-4-5-11-20(19)32-16)15-12-21(30)27-22-23(28-13-6-7-14-28)26-18-9-3-2-8-17(18)25-22/h2-5,8-11,16H,6-7,12-15H2,1H3,(H,25,27,30)
InChIKeyJKHJKAQZJKIAFX-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.37
Rot. Bonds5

About 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)propanamide

3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)propanamide (PubChem CID 16602922) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)propanamide.

Molecular Properties

Compound Name3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)propanamide
PubChem CID16602922
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)Nc2nc3ccccc3nc2N2CCCC2)C1=O
InChIInChI=1S/C24H25N5O3/c1-16-24(31)29(19-10-4-5-11-20(19)32-16)15-12-21(30)27-22-23(28-13-6-7-14-28)26-18-9-3-2-8-17(18)25-22/h2-5,8-11,16H,6-7,12-15H2,1H3,(H,25,27,30)
InChIKeyJKHJKAQZJKIAFX-UHFFFAOYSA-N
XLogP3.37
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-piperidin-1-ylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 16572641
4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 51264814
(2R)-4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 27007130
N-(2,6-diethylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17498460
4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 125149910
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CID 55615383
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 55452694
N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46533170
N-(3-chloro-4-methylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55451332
2-methoxy-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
CID 51076151
N-(1-amino-2-methylpropan-2-yl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119523843
5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide
CID 42923680

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)propanamide?
The IUPAC name of 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)propanamide (CID 16602922) is 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)propanamide.
What is the SMILES notation for 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)propanamide?
The canonical SMILES for 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)propanamide is CC1Oc2ccccc2N(CCC(=O)Nc2nc3ccccc3nc2N2CCCC2)C1=O.
What is the InChIKey of 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)propanamide?
The InChIKey is JKHJKAQZJKIAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-16-24(31)29(19-10-4-5-11-20(19)32-16)15-12-21(30)27-22-23(28-13-6-7-14-28)26-18-9-3-2-8-17(18)25-22/h2-5,8-11,16H,6-7,12-15H2,1H3,(H,25,27,30).
What are the key properties of 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)propanamide?
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)propanamide has a molecular weight of 431.50 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)propanamide is sourced from PubChem (CID 16602922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).